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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The Global Diffusion of Societal Verification Tools: A Quantitative Assessment of the Public’s Ability to Engage Nonproliferation Treaty Monitoring

The spread of nuclear and dual-use technologies and the need for more robust, effective and efficient nonproliferation and arms control treaties has led to an increasing need for innovative verification approaches and technologies. This need, paired with advancements in online computing, mobile devices, commercially available satellite imagery and the evolution of online social networks, has led to a resurgence of the concept of societal verification for arms control and nonproliferation treaties. In the event a country accepts its citizens’ assistance in supporting transparency, confidence-building and societal verification, the host government will need a population that is willing and able to participate. While scholarly interest in societal verification continues to grow, social scientific research on the topic is lacking. The aim of this paper is to begin the process of understanding public societal verification capabilities, extend the availability of quantitative research on societal verification and set in motion complementary research to increase the breadth and depth of knowledge on this topic. This paper presents a potential framework and outlines a research roadmap for the development of such a societal verification capability index.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2017

Quantum key distribution using card, base station and trusted authority

Techniques and tools for quantum key distribution ("QKD") between a quantum communication ("QC") card, base station and trusted authority are described herein. In example implementations, a QC card contains a miniaturized QC transmitter and couples with a base station. The base station provides a network connection with the trusted authority and can also provide electric power to the QC card. When coupled to the base station, after authentication by the trusted authority, the QC card acquires keys through QKD with a trust authority. The keys can be used to set up secure communication, for authentication, for access control, or for other purposes. The QC card can be implemented as part of a smart phone or other mobile computing device, or the QC card can be used as a fillgun for distribution of the keys.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

A Comprehensive Solution for Managing TRU and LLW From Generation to Final Disposition - 13205

A LANL multi-disciplinary team faced the challenge of building and delivering a waste information system capable of managing radioactive, hazardous, and industrial waste from cradle to grave. The result is the Waste Compliance and Tracking System (WCATS) a flexible, adaptive system that has allowed LANL to consolidate its legacy applications into one system, and leverage the advantages of managing all waste types within a single scalable enterprise application. Key functionality required for robust waste operations, include: waste characterization, waste identification, transportation, inventory management, waste processing, and disposal. In order to maintain data quality, field operations such as waste identification, surveillance checklists, wall-to-wall inventory assessments, waste transfers, shipment pickup and receipt, and simple consolidation operations are captured by the operator or technician using mobile computers. Work flow is managed via end-user defined work paths, to ensure that unit operations are performed in the correct order. Regulatory compliance reports and algorithms are provided to support typical U.S. EPA, DOT, NRC, and DOE requirements, including the EPA hazardous waste manifest, NRC LLW manifest, DOE nuclear material at risk, RCRA TSDF inventory rules, and so forth. The WCATS application has allowed LANL to migrate and consolidate its disparate legacy applications. The design and implementation is generalized so that facility owners can customize the user interface, setup facilities and unit operations (i.e., treatment, storage, disposal, characterization, and administrative), define inventory compliance rules, and establish custom work flow requirements. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Managing work flow and logistic at waste processing facilities using the waste compliance and tracking system - 15392

Work flow and logistics at a busy radioactive waste processing complex or permitted treatment, storage, and disposal facility (TSDF) can pose a monumental challenge. An efficient operation requires good communication between engineering, logistics, and waste operators. The Los Alamos National Laboratory (LANL) has implemented an application that facilitates seamless communication of work flow requirements, between engineering, logistics, and waste operations personnel in the field. The Waste Compliance and Tracking System (WCATS), a comprehensive waste management system designed at LANL, provides four key elements to support logistics: (a) the container work path, (b) directed unit operation requests, (c) notification of pending operations, and (d) real-time status tools for office and field workers. The combination of these elements allows everyone to function as a team, with a shared knowledge of what is needed to accomplish facility objectives. The first element is like a road map indicating which unit operations are needed and in what sequence they should be performed; this is referred to as a 'work path'. It automatically routes a waste item or container from operation to operation. For example, a given work path might indicate that waste items require radiological survey, radioassay, and a technical review, in that order. When the work path is assigned to a container, the system enforces the correct order of operations. Directed unit operation 'requests', the second element, fills a gap between pre-planned, formal 'work path' activities and the need for flexibility to direct preparatory operations or deal with unexpected issues, like staging or mining containers in preparation for a shipment or transferring containers from one storage unit to another to clear a path for building maintenance. Logistics engineers prepare these 'requests', and the system monitors the status and completion of the work. The third element, notifications, allows team members to subscribe to and receive notice that an operation is pending, initiated, or complete. This functionality supports a range of communication options, including e-mail, cell phone, pager, or application in-box messaging. Notifications allow waste operations personnel to multi-task, and remain in the loop on the status of facility-wide activities. Finally, the fourth element provides tools that communicate work path pending operations and directed requests to field workers on their mobile computer, allowing them to mine or pick containers from storage units, and leverage the capabilities of a bar-code scanner to avoid selection mistakes. Oversight and summary tools are provided, allowing logistics personnel to monitor work path and request task status, identify work-flow bottlenecks, and maximize the efficiency of waste operations. The Waste Compliance and Tracking System (WCATS) provides an innovative, comprehensive set of tools that allow large-scale radioactive waste processing facilities to manage logistics, maximize efficient use of the workforce, and create a team environment, where everyone from management to the waste handlers have an understanding of the work load and what needs to be accomplished. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene

Recently, we introduced an ab initio version of the Frenkel-Davydov exciton model for computing excited-state properties of molecular crystals and aggregates. Within this model, supersystem excited states are approximated as linear combinations of excitations localized on molecular sites, and the electronic Hamiltonian is constructed and diagonalized in a direct-product basis of non-orthogonal configuration state functions computed for isolated fragments. In this work, we derive and implement analytic derivative couplings for this model, including nuclear derivatives of the natural transition orbital and symmetric orthogonalization transformations that are part of the approximation. Nuclear derivatives of the exciton Hamiltonian’s matrix elements, required in order to compute the nonadiabatic couplings, are equivalent to the “Holstein” and “Peierls” exciton/phonon couplings that are widely discussed in the context of model Hamiltonians for energy and charge transport in organic photovoltaics. As an example, we compute the couplings that modulate triplet exciton transport in crystalline tetracene, which is relevant in the context of carrier diffusion following singlet exciton fission.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Combining Landau–Zener theory and kinetic Monte Carlo sampling for small polaron mobility of doped BiVO 4 from first-principles

Transition metal oxides such as BiVO 4 are promising photoelectrode materials for solar-to-fuel conversion applications. However, their performance is limited by the low carrier mobility (especially electron mobility) due to the formation of small polarons. Recent experimental studies have shown improved carrier mobility and conductivity by atomic doping; however the underlying mechanism is not understood. A fundamental atomistic-level understanding of the effects on small polaron transport is critical to future material design with high conductivity. We studied the small polaron hopping mobility in pristine and doped BiVO 4 by combining Landau–Zener theory and kinetic Monte Carlo (kMC) simulation fully from first-principles, and investigated the effect of dopant–polaron interactions on the mobility. We found that polarons are spontaneously formed at V in both pristine and Mo/W doped BiVO 4 , which can only be described correctly by density functional theory (DFT) with the Hubbard correction (DFT+U) or hybrid exchange-correlation functional but not local or semi-local functionals. We found that DFT+U and dielectric dependant hybrid (DDH) functionals give similar electron hopping barriers, which are also similar between the room temperature monoclinic phase and the tetragonal phase. The calculated electron mobility agrees well with experimental values, which is around 10 -4 cm 2 V -1 s -1 . We found that the electron polaron transport in BiVO4 is neither fully adiabatic nor nonadiabatic, and the first and second nearest neighbor hoppings have significantly different electronic couplings between two hopping centers that lead to different adiabaticity and prefactors in the charge transfer rate, although they have similar hopping barriers. Without considering the detailed adiabaticity through Landau–Zener theory, one may get qualitatively wrong carrier mobility. We further computed polaron mobility in the presence of different dopants and showed that Cr substitution of V is an electron trap while Mo and W are “repulsive” centers, mainly due to the minimization of local lattice expansion by dopants and electron polarons. The dopants with “repulsive” interactions to polarons are promising for mobility improvement due to larger wavefunction overlap and delocalization of locally concentrated polarons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Dynamic Resource Scheduling in Mobile Edge Cloud with Cloud Radio Access Network

Nowadays, by integrating the cloud radio access network (C-RAN) with the mobile edge cloud computing (MEC) technology, mobile service provider (MSP) can efficiently handle the increasing mobile traffic and enhance the capabilities of mobile devices. But the power consumption has become skyrocketing for MSP and it gravely affects the profit of MSP. Previous work often studied the power consumption in C-RAN and MEC separately while less work had considered the integration of C-RAN with MEC. In this paper, we present an unifying framework for the power-performance tradeoff of MSP by jointly scheduling network resources in C-RAN and computation resources in MEC to maximize the profit of MSP. To achieve this objective, we formulate the resource scheduling issue as a stochastic problem and design a new optimization framework by using an extended Lyapunov technique. Specially, because the standard Lyapunov technique critically assumes that job requests have fixed lengths and can be finished within each decision making interval, it is not suitable for the dynamic situation where the mobile job requests have variable lengths. To solve this problem, we extend the standard Lyapunov technique and design the VariedLen algorithm to make online decisions in consecutive time for job requests with variable lengths. Furthermore, our proposed algorithm can reach time average profit that is close to the optimum with a diminishing gap (1/V) for the MSP while still maintaining strong system stability and low congestion. With extensive simulations based on a real world trace, we demonstrate the efficacy and optimality of our proposed algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

An Intelligent Garbage Sorting System Based on Edge Computing and Visual Understanding of Social Internet of Vehicles

In order to enable Social Internet of Vehicles devices to achieve the purpose of intelligent and autonomous garbage classification in a public environment, while avoiding network congestion caused by a large amount of data accessing the cloud at the same time, it is therefore considered to combine mobile edge computing with Social Internet of Vehicles to give full play to mobile edge computing features of high bandwidth and low latency. At the same time, based on cutting-edge technologies such as deep learning, knowledge graph, and 5G transmission, the paper builds an intelligent garbage sorting system based on edge computing and visual understanding of Social Internet of Vehicles. First of all, for the massive multisource heterogeneous Social Internet of Vehicles big data in the public environment, different item modal data adopts different processing methods, aiming to obtain a visual understanding model. Secondly, using the 5G network, the model is deployed on the edge device and the cloud for cloud-side collaborative management, aiming to avoid the waste of edge node resources, while ensuring the data privacy of the edge node. Finally, the Social Internet of Vehicles devices is used to make intelligent decision-making on the big data of the items. First, the items are judged as garbage, and then the category is judged, and finally the task of grabbing and sorting is realized. The experimental results show that the system proposed in this paper can efficiently process the big data of Social Internet of Vehicles and make valuable intelligent decisions. At the same time, it also has a certain role in promoting the promotion of Social Internet of Vehicles devices.

Shen, Xuehao↗
DOE OSTI2016

Singularity v1.x

Singularity is a container solution designed to facilitate mobility of compute across systems and HPC infrastructures. It does this by creating minimal containers that are defined by a specfile and files from the host system are used to build the container. The resulting container can then be launched by any Linux computer with Singularity installed regardless if the programs inside the container are present on the target system, or if they are a different version, or even incompatible versions. Singularity achieves extreme portability without sacrificing usability thus solving the need of mobility of compute. Singularity containers can be executed within a normal/standard command line process flow.

Kurtzer, Gregory↗
DOE OSTI2017

Miniature, mobile X-ray computed radiography system

A miniature, portable x-ray system may be configured to scan images stored on a phosphor. A flash circuit may be configured to project red light onto a phosphor and receive blue light from the phosphor. A digital monochrome camera may be configured to receive the blue light to capture an article near the phosphor.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SAME4HPC: A Promising Approach in Building a Scalable and Mobile Environment for High-Performance Computing

In this paper, an architecture for building Scalable And Mobile Environment For High-Performance Computing with spatial capabilities called SAME4HPC is described using cutting-edge technologies and standards such as Node.js, HTML5, ECMAScript 6, and PostgreSQL 9.4. Mobile devices are increasingly becoming powerful enough to run high-performance apps. At the same time, there exist a significant number of low-end and older devices that rely heavily on the server or the cloud infrastructure to do the heavy lifting. Our architecture aims to support both of these types of devices to provide high-performance and rich user experience. A cloud infrastructure consisting of OpenStack with Ubuntu, GeoServer, and high-performance JavaScript frameworks are some of the key open-source and industry standard practices that has been adopted in this architecture.

Karthik, Rajasekar↗
DOE OSTI2023

Combined Experimental and Computational Efforts to Establish Ion Mobility, Solubility and Stability of Functional Liquids for Electrochemical Energy Storage

This work provides a computation-driven investigation of the stability of organic electrolytes for lithium-air batteries. Electrolyte instability is currently a key challenge that limits practical use of aprotic Li-air batteries, and the chemical processes that cause this instability are often kinetically-driven. Computational screening for kinetic stability involves the determination of reaction barriers for the numerous potential reaction mechanisms, barriers that are challenging to calculate due to the difficulty of locating transition state structures. Here we screen a broad set of substituted electrolytes for susceptibility to nucleophilic attack by superoxide. We find that carbonates are not typically expected to be stable and that sulfones are generally stable, validating literature trends. We study the effects of chemical functionalization with electron-donating and withdrawing groups and their interplay with steric factors, identifying functional groups and other chemical modifications that increase stability in these groups. User-input driven transition state identification is used for these initial calculations, and an automated computational pipeline is subsequently presented and validated as a means to perform further high-throughput searches across mechanisms and chemistries. The pipeline integrates cheminformatics-based reaction encoding, relaxed potential energy scans, and nudged elastic band calculations for an end-to-end approach to barrier calculations. We review this automated search approach and its current limitations, and discuss challenges and further work.

25 ENERGY STORAGE↗
DOE OSTI2022

Livewire Data Platform-A Solution for Energy Efficient Mobility Systems (EEMS) Data Sharing

This presentation is an overview of progress made on the Livewire Data Platform since June 2021. Livewire is a publicly accessible platform for sharing energy efficiency and mobility research data funded by DOE's Vehicle Technologies Office. Core services and platform capabilities of Livewire include: Free, secure data storage; Access management that allows data owners to control who sees their data; Data collection and preservation; Quality characterization; Detailed access and download metrics; and Increased visibility of projects and data.

energy efficiency mobility↗
DOE OSTI2017

Enhancing reproducibility in scientific computing: Metrics and registry for Singularity containers

Here we present Singularity Hub, a framework to build and deploy Singularity containers for mobility of compute, and the singularity-python software with novel metrics for assessing reproducibility of such containers. Singularity containers make it possible for scientists and developers to package reproducible software, and Singularity Hub adds automation to this workflow by building, capturing metadata for, visualizing, and serving containers programmatically. Our novel metrics, based on custom filters of content hashes of container contents, allow for comparison of an entire container, including operating system, custom software, and metadata. First we will review Singularity Hub’s primary use cases and how the infrastructure has been designed to support modern, common workflows. Next, we conduct three analyses to demonstrate build consistency, reproducibility metric and performance and interpretability, and potential for discovery. This is the first effort to demonstrate a rigorous assessment of measurable similarity between containers and operating systems. We provide these capabilities within Singularity Hub, as well as the source software singularity-python that provides the underlying functionality. Singularity Hub is available at https://singularity-hub.org, and we are excited to provide it as an openly available platform for building, and deploying scientific containers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Mobility and clustering of barium ions and dications in high-pressure xenon gas

The clustering and drift properties of barium ions in xenon gas are explored theoretically, using density-functional theory and computational ion mobility theory, with the goal of better understanding barium ion transport for neutrinoless double beta decay. Here, we derive the equilibrium conformations, energies, and entropies of molecular ions in the Ba + -Xe and Ba 2 + -Xe systems, which yield a predictive model of cluster formation in high-pressure gas. In this work, we calculate ion-neutral interaction potential curves for these species and use them to predict effective molecular ion mobilities. Our calculation consistently reproduces experimental data on effective mobility and molecular ion formation for the Ba + system, and predicts strong cluster formation in the Ba 2 + system, dominated by stable [ BaXe 6 ] 2 + , [ BaXe 7 ] 2 + , [ BaXe 8 ] 2 + , and [ BaXe 9 ] 2 + complexes in the range of interest. Some implications for barium tagging in gas-phase neutrinoless double beta decay experiments are discussed, and the first predictions of pressure-dependent mobility of the doubly charged Ba 2 + species are presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Single electron states in polyethylene

We report computer simulations of an excess electron in various structural motifs of polyethylene at room temperature, including lamellar and interfacial regions between amorphous and lamellae, as well as nanometre-sized voids. Electronic properties such as density of states, mobility edges, and mobilities are computed on the different phases using a block Lanczos algorithm. Our results suggest that the electronic density of states for a heterogeneous material can be approximated by summing the single phase density of states weighted by their corresponding volume fractions. Additionally, a quantitative connection between the localized states of the excess electron and the local atomic structure is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Genotoxic and carcinogenic effects of non-ionizing electromagnetic fields

Highlights: • Public concern over the effects of EMF on cancer is growing. • In vitro and in vivo experiments concerning ELF and EMF have elicited contradictory results. • Epidemiological studies may help us to understand the genotoxic and carcinogenic effects of EMF. • Do adverse effects differ depending on the EMF frequency involved? New technologies in electronics and communications are continually emerging. An increasing use of these electronic devices such as mobile phone, computer, wireless fidelity connectors or cellular towers is raising questions concerning whether they have an adverse effect on the body. Exposure to electromagnetic fields (EMF) is frequently suggested to have adverse health effects on humans and other organisms. This idea has been reported in many studies. In contrast, the therapeutic effects of EMF on different organs have also been reported. Research findings are inconsistent. This has given rise to very profound discrepancies. The duration and frequency of mobile phone calls and the association observed with various health effects has raised serious concerns due to the frequency with which these devices are used and the way they are held close to the head. The present review assesses the results of in vitro, in vivo, experimental, and epidemiological studies. The purpose of the study is to assess data concerning the carcinogenic and genotoxic effects of non-ionizing EMF. The major genotoxic and carcinogenic effects of EMF, divided into subsections as low frequency effects and radiofrequency effects, were reviewed. The inconsistent results between similar studies and the same research groups have made it very difficult to make any comprehensive interpretation. However, evaluation of current studies suggests that EMF may represent a serious source of concern and may be hazardous to living organisms.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗